Showing structure for FDB016289 (2,6-Dimethoxy-4-(1-propenyl)phenol)

5352905
  -OEChem-09042108183D

28 28  0     0  0  0  0  0  0999 V2000
    1.1792   -2.5362   -0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721    2.1507    0.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -0.4412   -0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.3006    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -1.2553   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    1.1090   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    1.3582    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219   -1.0062   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532   -0.1978   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    0.5604    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009   -0.2677   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790   -3.2747    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    3.4548    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9545    0.0454   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808    2.3549    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -1.8576   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    1.5159    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -1.2212   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    0.4076   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -3.3811    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765   -2.7858    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201   -4.2707    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129    3.5534    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    3.7387   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    4.1589    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4359    0.0511   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392   -0.7175    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1226    1.0203    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352905

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.18
11 -0.29
12 0.28
13 0.28
14 0.14
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.36
3 -0.53
4 0.03
5 0.08
6 0.08
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051ADC900000003

> <PUBCHEM_MMFF94_ENERGY>
54.1416

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410008883524981269
10967382 1 18411420613405080724
11471102 20 18411698794569377277
12532896 13 17979916330234016452
13140716 1 18266454489270922475
13380535 76 18053943132681263420
13380536 305 18339365265809323388
14251717 144 18412824702986831789
14817 1 11754604673459840566
16945 1 18410859841042282995
193761 8 17907299110953347686
20645477 70 18343584045287082479
20820808 20 18270118057999610921
20871998 22 17982734073614830119
21499 59 18194957672423866741
21524375 3 18127690645804817877
2255824 54 18412546530676467397
2334 1 18051132793544590655
23419403 2 17462527712343308278
23530152 11 18194968671333691935
23552423 10 18413107264643054741
23558518 356 17687176904542238634
257057 1 17976815380994479603
2748010 2 18120948457624759116
3060560 45 18411702114188590404
3071541 236 17545578511119117488
3071541 37 18335145309942951437
3091708 16 9327516124717559745
33824 294 18409448120227118507
7364860 26 18412544301530405419
81228 2 17187561646621041545
81539 233 18261951955143646309
84936 182 18058731432943389273
9999458 23 18409169951926579909

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.47
3.4
0.67
8.94
0.05
-0.04
0.2
0.19
-3.94
-0.63
-0.06
-0.15
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
555.412

> <PUBCHEM_SHAPE_VOLUME>
158.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI